SARS-CoV-2 Mpro-IN-22

Details

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Internal ID efbb43a1-852f-4750-b362-e9d4c937b770
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
InChI InChI=1S/C27H20O16/c1-6-21(41-24(36)7-2-10(28)16(31)11(29)3-7)19(34)20(35)27(39-6)40-13-5-9-15-14-8(25(37)43-23(15)18(13)33)4-12(30)17(32)22(14)42-26(9)38/h2-6,19-21,27-35H,1H3/t6-,19-,20+,21-,27-/m0/s1
InChI Key QAFUKSNXYIHAIR-GWFMGMDKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H20O16
Molecular Weight 600.40 g/mol
Exact Mass 600.07513455 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.80
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of SARS-CoV-2 Mpro-IN-22

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6842 68.42%
Caco-2 - 0.8666 86.66%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6405 64.05%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.8029 80.29%
OATP1B3 inhibitior + 0.9762 97.62%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4797 47.97%
P-glycoprotein inhibitior + 0.6333 63.33%
P-glycoprotein substrate - 0.5835 58.35%
CYP3A4 substrate + 0.6228 62.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.8636 86.36%
CYP2C9 inhibition - 0.9246 92.46%
CYP2C19 inhibition - 0.9045 90.45%
CYP2D6 inhibition - 0.9634 96.34%
CYP1A2 inhibition - 0.6077 60.77%
CYP2C8 inhibition + 0.5634 56.34%
CYP inhibitory promiscuity - 0.8580 85.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6362 63.62%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8811 88.11%
Skin irritation - 0.6354 63.54%
Skin corrosion - 0.9116 91.16%
Ames mutagenesis + 0.5399 53.99%
Human Ether-a-go-go-Related Gene inhibition - 0.3785 37.85%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8753 87.53%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9428 94.28%
Acute Oral Toxicity (c) III 0.5992 59.92%
Estrogen receptor binding + 0.7384 73.84%
Androgen receptor binding + 0.6708 67.08%
Thyroid receptor binding + 0.5274 52.74%
Glucocorticoid receptor binding + 0.7279 72.79%
Aromatase binding + 0.6538 65.38%
PPAR gamma + 0.6105 61.05%
Honey bee toxicity - 0.8159 81.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5349 53.49%
Fish aquatic toxicity + 0.9502 95.02%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.49% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.50% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.03% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.14% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.05% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.35% 98.95%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.08% 97.31%
CHEMBL3194 P02766 Transthyretin 93.02% 90.71%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.52% 83.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.44% 89.34%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.75% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.45% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.18% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.97% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.69% 94.42%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.07% 95.64%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.61% 96.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.87% 97.36%
CHEMBL4530 P00488 Coagulation factor XIII 84.00% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.93% 95.89%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.09% 81.11%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 81.10% 95.44%
CHEMBL340 P08684 Cytochrome P450 3A4 80.09% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.09% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Terminalia chebula

Cross-Links

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PubChem 46844881
LOTUS LTS0186576
wikiData Q105217376